ethyl (3S)-3-[3-(chloromethyl)-4-methylphenyl]-3-(1-ethyl-2,4-dimethyl-3H-benzotriazol-5-yl)propanoate

C23H30ClN3O2 — CID 166852282

IUPACethyl (3S)-3-[3-(chloromethyl)-4-methylphenyl]-3-(1-ethyl-2,4-dimethyl-3H-benzotriazol-5-yl)propanoate
SMILESCCOC(=O)C[C@@H](c1ccc(C)c(CCl)c1)c1ccc2c(c1C)NN(C)N2CC
InChIInChI=1S/C23H30ClN3O2/c1-6-27-21-11-10-19(16(4)23(21)25-26(27)5)20(13-22(28)29-7-2)17-9-8-15(3)18(12-17)14-24/h8-12,20,25H,6-7,13-14H2,1-5H3/t20-/m0/s1
InChIKeyCJHCPZYVYIRFPC-FQEVSTJZSA-N
MW415.97 g/mol
LogP5.14
Rot. Bonds7

About ethyl (3S)-3-[3-(chloromethyl)-4-methylphenyl]-3-(1-ethyl-2,4-dimethyl-3H-benzotriazol-5-yl)propanoate

ethyl (3S)-3-[3-(chloromethyl)-4-methylphenyl]-3-(1-ethyl-2,4-dimethyl-3H-benzotriazol-5-yl)propanoate (PubChem CID 166852282) has the molecular formula C23H30ClN3O2 and a molecular weight of 415.97 g/mol. Its IUPAC name is ethyl (3S)-3-[3-(chloromethyl)-4-methylphenyl]-3-(1-ethyl-2,4-dimethyl-3H-benzotriazol-5-yl)propanoate.

Molecular Properties

Compound Nameethyl (3S)-3-[3-(chloromethyl)-4-methylphenyl]-3-(1-ethyl-2,4-dimethyl-3H-benzotriazol-5-yl)propanoate
PubChem CID166852282
Molecular FormulaC23H30ClN3O2
Molecular Weight415.97 g/mol
Exact Mass415.20
IUPAC Nameethyl (3S)-3-[3-(chloromethyl)-4-methylphenyl]-3-(1-ethyl-2,4-dimethyl-3H-benzotriazol-5-yl)propanoate
SMILESCCOC(=O)C[C@@H](c1ccc(C)c(CCl)c1)c1ccc2c(c1C)NN(C)N2CC
InChIInChI=1S/C23H30ClN3O2/c1-6-27-21-11-10-19(16(4)23(21)25-26(27)5)20(13-22(28)29-7-2)17-9-8-15(3)18(12-17)14-24/h8-12,20,25H,6-7,13-14H2,1-5H3/t20-/m0/s1
InChIKeyCJHCPZYVYIRFPC-FQEVSTJZSA-N
XLogP5.14
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.97
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

Ethyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-(chloromethyl)-4-fluorophenyl]propanoate
CID 145208416
Ethyl 3-[3-amino-4-[amino(cyclopropylmethyl)amino]-2-(difluoromethyl)phenyl]-3-[3-(chloromethyl)-4-methylphenyl]propanoate
CID 146412945
Ethyl 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-(chloromethyl)-4-fluorophenyl]propanoate
CID 155178977
Ethyl 3-[3-(chloromethyl)-4-methylphenyl]-3-[3-diazenyl-5-methyl-4-(methylamino)phenyl]propanoate
CID 123482486
methyl 3-(3-chloro-2,3-dihydro-1H-inden-5-yl)-3-(1,4-dimethyl-2,3-dihydrobenzotriazol-5-yl)-2,2-dimethylpropanoate
CID 135136804
methyl 3-(3-chloro-2,3-dihydro-1H-inden-5-yl)-3-[3-hydrazinyl-2-methyl-4-(methylamino)phenyl]-2,2-dimethylpropanoate
CID 135138771
Methyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-(chloromethyl)-4-methylphenyl]-2,2-dimethylpropanoate
CID 135138865
Methyl 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-(chloromethyl)-4-methylphenyl]-2,2-dimethylpropanoate
CID 135138934
Methyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[4-chloro-3-(chloromethyl)phenyl]-2,2-dimethylpropanoate
CID 135142060
ethyl (3S)-3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[3-(chloromethyl)-4-methylphenyl]propanoate
CID 135142363
Ethyl 3-[3-amino-4-(ethylamino)-2-methylphenyl]-3-(3,4-dimethylphenyl)propanoate
CID 135142398
3-[3-[3-(chloromethyl)-4-methylphenyl]-1,4-dimethyl-2H-benzotriazol-5-yl]propanoic acid
CID 135149661

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[3-(chloromethyl)-4-methylphenyl]-3-(1-ethyl-2,4-dimethyl-3H-benzotriazol-5-yl)propanoate?
The IUPAC name of ethyl (3S)-3-[3-(chloromethyl)-4-methylphenyl]-3-(1-ethyl-2,4-dimethyl-3H-benzotriazol-5-yl)propanoate (CID 166852282) is ethyl (3S)-3-[3-(chloromethyl)-4-methylphenyl]-3-(1-ethyl-2,4-dimethyl-3H-benzotriazol-5-yl)propanoate.
What is the SMILES notation for ethyl (3S)-3-[3-(chloromethyl)-4-methylphenyl]-3-(1-ethyl-2,4-dimethyl-3H-benzotriazol-5-yl)propanoate?
The canonical SMILES for ethyl (3S)-3-[3-(chloromethyl)-4-methylphenyl]-3-(1-ethyl-2,4-dimethyl-3H-benzotriazol-5-yl)propanoate is CCOC(=O)C[C@@H](c1ccc(C)c(CCl)c1)c1ccc2c(c1C)NN(C)N2CC.
What is the InChIKey of ethyl (3S)-3-[3-(chloromethyl)-4-methylphenyl]-3-(1-ethyl-2,4-dimethyl-3H-benzotriazol-5-yl)propanoate?
The InChIKey is CJHCPZYVYIRFPC-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H30ClN3O2/c1-6-27-21-11-10-19(16(4)23(21)25-26(27)5)20(13-22(28)29-7-2)17-9-8-15(3)18(12-17)14-24/h8-12,20,25H,6-7,13-14H2,1-5H3/t20-/m0/s1.
What are the key properties of ethyl (3S)-3-[3-(chloromethyl)-4-methylphenyl]-3-(1-ethyl-2,4-dimethyl-3H-benzotriazol-5-yl)propanoate?
ethyl (3S)-3-[3-(chloromethyl)-4-methylphenyl]-3-(1-ethyl-2,4-dimethyl-3H-benzotriazol-5-yl)propanoate has a molecular weight of 415.97 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[3-(chloromethyl)-4-methylphenyl]-3-(1-ethyl-2,4-dimethyl-3H-benzotriazol-5-yl)propanoate is sourced from PubChem (CID 166852282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).